/*
 * Copyright (c) 2026 University of Insubria <https://www.uninsubria.it>
 *
 * This library is free software; you can redistribute it and/or modify it
 * under the terms of the GNU Lesser General Public License as published by
 * the Free Software Foundation; either version 2.1 of the License, or (at
 * your option) any later version. All we ask is that proper credit is given
 * for our work, which includes - but is not limited to - adding the above
 * copyright notice to the beginning of your source code files, and to any
 * copyright notice that you may distribute with programs based on this work.
 *
 * This library is distributed in the hope that it will be useful, but WITHOUT
 * ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
 * FITNESS FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public
 * License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software Foundation, Inc.
 * <https://fsf.org/>
 */

package qsardes.descriptor.qsarme;

import java.util.List;
import java.util.Map;
import qsardes.atomconst.AtomConstAllRochElectrNeg;
import qsardes.atomconst.AtomConstFirstIonizPot;
import qsardes.atomconst.AtomConstFunctionCall;
import qsardes.atomconst.AtomConstPaulElectrNeg;
import qsardes.atomconst.AtomConstPolariz;
import qsardes.atomconst.AtomConstSandElectrNeg;
import qsardes.atomconst.AtomConstVanWVol;
import qsardes.descriptor.DescriptorConstitutional;

/**
 * Constitutional descriptors (QSAR-ME Profiler 2025).
 * <BR><BR>
 * Calculates constitutional descriptors.
 * <BR><BR>
 * Returns
 * <BR><BR>
 * S# - Sum of atomic #.
 * <BR>
 * M# - Mean of atomic #.
 * <BR><BR>
 * # is v = van der Waals volume, se = Sanderson atomic electronegativity,
 * pe = Pauling atomic electronegativity,
 * are = Allred-Rochow atomic electronegativity,
 * p =  atomic polarizability, i = atomic first ionization potential,
 * <BR><BR>
 * Note: all weights are scaled by atom carbon.
 *
 * @author Nicola Chirico
 */
public final class QsarMEConstitutional extends DescriptorConstitutional
{
    public QsarMEConstitutional()
    {
    }

    @Override
    protected List<Map<String, AtomConstFunctionCall>> get_weights_list()
    {
        return List.of(
                Map.of("are", new AtomConstAllRochElectrNeg()),
                Map.of("i", new AtomConstFirstIonizPot()),
                Map.of("p", new AtomConstPolariz()),
                Map.of("pe", new AtomConstPaulElectrNeg()),
                Map.of("v", new AtomConstVanWVol()),
                Map.of("se", new AtomConstSandElectrNeg()));
    }
}
